GENERAL INFO

Title: 000011748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -381.222836731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4960 -4.1406 -0.3196 4.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2292 -46.8569 -38.9155 2.5558 0.3577 -0.3540

JOB |

Energies

Energy Value Units
SCF Done: -381.222834515 Eh
Zero-point correction 0.095626 Eh
Thermal correction to Energy 0.103952 Eh
Thermal correction to Enthalpy 0.104896 Eh
Thermal correction to Gibbs Free Energy 0.061442 Eh
Sum of electronic and zero-point Energies -381.127208 Eh
Sum of electronic and thermal Energies -381.118882 Eh
Sum of electronic and thermal Enthalpies -381.117938 Eh
Sum of electronic and thermal Free Energies -381.161393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6401 4.0628 0.0171 4.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5081 -46.5506 -38.9452 -2.9750 -0.1265 0.0489

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